1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 427543
• 分子式: C16H24ClN5
• 平均质量: 321.84826
• 单一同位素质量: 321.17202347
• SMILES: n1(C2CN(Cc3c([nH]c(n3)CCCC)Cl)C2)nc(cc1C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H24ClN5/c1-4-5-6-15-18-14(16(17)19-15)10-21-8-13(9-21)22-12(3)7-11(2)20-22/h7,13H,4-6,8-10H2,1-3H3,(H,18,19)
• InChIKey: VLLGWIHJMWOPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.318122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.042082
• LogD (pH = 7.4): 2.351957
• Log P: 2.3581922
• 摩尔折射率: 100.5436 cm^3
• 极化性: 34.345306 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.95
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6